2-methoxy-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone

C13H16N2O3 — CID 75440676

IUPAC2-methoxy-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone
SMILESCOCC(=O)N1CCN2CCOc3cccc1c32
InChIInChI=1S/C13H16N2O3/c1-17-9-12(16)15-6-5-14-7-8-18-11-4-2-3-10(15)13(11)14/h2-4H,5-9H2,1H3
InChIKeyYVEMAZYYFZFBKL-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.88
Rot. Bonds2

About 2-methoxy-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone

2-methoxy-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone (PubChem CID 75440676) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-methoxy-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone.

Molecular Properties

Compound Name2-methoxy-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone
PubChem CID75440676
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-methoxy-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone
SMILESCOCC(=O)N1CCN2CCOc3cccc1c32
InChIInChI=1S/C13H16N2O3/c1-17-9-12(16)15-6-5-14-7-8-18-11-4-2-3-10(15)13(11)14/h2-4H,5-9H2,1H3
InChIKeyYVEMAZYYFZFBKL-UHFFFAOYSA-N
XLogP0.88
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylphenyl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)propan-1-one
CID 110670755
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone
CID 128559841
N-tert-butyl-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-10-carboxamide
CID 110670838
furan-2-yl(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)methanone
CID 110670703
1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)-2-quinolin-8-ylethanone
CID 75440782
4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl-(6-propan-2-yloxy-2-pyridinyl)methanone
CID 127728475
N-[1-(dimethylamino)-4-hydroxybutan-2-yl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-10-carboxamide
CID 167836716
2-methoxy-1-[18-(2-methoxyacetyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6(11),7,9,19,21-hexaen-12-yl]ethanone
CID 59630550
10-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 128701574
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 56562177
ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate
CID 69265331
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110712924

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone?
The IUPAC name of 2-methoxy-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone (CID 75440676) is 2-methoxy-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone.
What is the SMILES notation for 2-methoxy-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone?
The canonical SMILES for 2-methoxy-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone is COCC(=O)N1CCN2CCOc3cccc1c32.
What is the InChIKey of 2-methoxy-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone?
The InChIKey is YVEMAZYYFZFBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-17-9-12(16)15-6-5-14-7-8-18-11-4-2-3-10(15)13(11)14/h2-4H,5-9H2,1H3.
What are the key properties of 2-methoxy-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone?
2-methoxy-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone has a molecular weight of 248.28 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone is sourced from PubChem (CID 75440676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).